CID 154701543

Pd134109

Structural Information

Molecular Formula
C29H23ClF3N5O3
SMILES
C1CC(=O)N([C@@H]1C(=O)NC(=O)[C@H](C2=CC=CC=C2Cl)N(C3CC(C3)(F)F)C4=CC(=CN=C4)F)C5=CC=CC(=C5)C#N
InChI
InChI=1S/C29H23ClF3N5O3/c30-23-7-2-1-6-22(23)26(37(21-12-29(32,33)13-21)20-11-18(31)15-35-16-20)28(41)36-27(40)24-8-9-25(39)38(24)19-5-3-4-17(10-19)14-34/h1-7,10-11,15-16,21,24,26H,8-9,12-13H2,(H,36,40,41)/t24-,26-/m0/s1
InChIKey
HCEONBVFSSNFET-AHWVRZQESA-N
Compound name
(2S)-N-[(2S)-2-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)-(5-fluoropyridin-3-yl)amino]acetyl]-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.14417 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.15145 232.7
[M+Na]+ 604.13339 237.8
[M-H]- 580.13689 238.0
[M+NH4]+ 599.17799 229.8
[M+K]+ 620.10733 232.8
[M+H-H2O]+ 564.14143 207.2
[M+HCOO]- 626.14237 237.8
[M+CH3COO]- 640.15802 264.0
[M+Na-2H]- 602.11884 224.5
[M]+ 581.14362 232.0
[M]- 581.14472 232.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.